4-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoic acid

C17H16O5 — CID 54854887

IUPAC4-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoic acid
SMILESCc1cc(C)cc(OCC(=O)Oc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C17H16O5/c1-11-7-12(2)9-15(8-11)21-10-16(18)22-14-5-3-13(4-6-14)17(19)20/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyCPOXAZVYXPXYGY-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.99
Rot. Bonds5

About 4-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoic acid

4-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoic acid (PubChem CID 54854887) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 4-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoic acid.

Molecular Properties

Compound Name4-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoic acid
PubChem CID54854887
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name4-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoic acid
SMILESCc1cc(C)cc(OCC(=O)Oc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C17H16O5/c1-11-7-12(2)9-15(8-11)21-10-16(18)22-14-5-3-13(4-6-14)17(19)20/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyCPOXAZVYXPXYGY-UHFFFAOYSA-N
XLogP2.99
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[2-(3-methylphenoxy)acetyl]oxybenzoic acid
CID 54855270
4-[2-(4-chloro-3-methylphenoxy)acetyl]oxybenzoic acid
CID 54854815
(3,5-dimethoxyphenyl) 2-(3,5-dimethylphenoxy)acetate
CID 8753296
(3,5-dimethylphenyl) 2-(3-methylphenoxy)acetate
CID 19167596
[4-(2,2-dicyanoethenyl)phenyl] 2-(3,5-dimethylphenoxy)acetate
CID 19217544
[2-(4-methylphenyl)-2-oxoethyl] 2-(3,5-dimethylphenoxy)acetate
CID 23762287
(4-benzoylphenyl) 2-[4-(4-methylphenoxy)phenoxy]acetate
CID 23828217
(3-methylphenyl) 2-(4-propanoylphenoxy)acetate
CID 78776923
3-[[2-(3,5-dimethylphenoxy)acetyl]amino]-4-methylbenzoic acid
CID 41177576
4-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854970
(4-methyl-2-oxochromen-7-yl) 2-(3,5-dimethylphenoxy)acetate
CID 7727595
2-methoxyethyl 3-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoate
CID 17170795

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoic acid?
The IUPAC name of 4-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoic acid (CID 54854887) is 4-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoic acid.
What is the SMILES notation for 4-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoic acid?
The canonical SMILES for 4-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoic acid is Cc1cc(C)cc(OCC(=O)Oc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoic acid?
The InChIKey is CPOXAZVYXPXYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-11-7-12(2)9-15(8-11)21-10-16(18)22-14-5-3-13(4-6-14)17(19)20/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of 4-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoic acid?
4-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoic acid has a molecular weight of 300.31 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dimethylphenoxy)acetyl]oxybenzoic acid is sourced from PubChem (CID 54854887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).